Chemical Properties of Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester (CAS 119-12-0)

InChI

InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

InChI Key

CXJSOEPQXUCJSA-UHFFFAOYSA-N

Formula

C14H17N2O4PS

SMILES

CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1

Molecular Weight¹

340.33

CAS

119-12-0

Other Names

• Pyridafenthion
• Phosphorothioic acid, O,O-diethyl ester, O-ester with 6-hydroxy-2-phenyl-3(2H)pyridazinone
• American cyanamid 12,503
• CL 12503
• O,O-Diethyl O-(2,3-dihydro-3-oxo-2-phenyl-6-pyridazinyl)phosphorothioate
• O,O-Diethylphosphorothioate, O-ester with 6-hydroxy-2-phenyl-3(2H)-pyridazinone
• O-(1,6-Dihydro-6-oxo-1-phenylpyridazin-3-yl) O,O-diethyl phosphorothioate
• ENT 23,968
• Ofnack
• Ofnak
• Ofunack
• Pyridaphenthion
• 3(2H)-Pyridazinone, 6-hydroxy-2-phenyl-, O-ester with O,O-diethyl phosphorothioate
• O,O-diethyl O-(1,6-dihydro-6-oxo-1-phenylpyridazin-3-yl) thiophosphate

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7194		Relay (1.0) Calculated Property
ΔfG°	-86.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-403.88	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	2.909		Crippen Calculated Property
McVol	240.850	ml/mol	McGowan Calculated Property
Pc	1950.94	kPa	Relay (1.0-beta) Calculated Property
Inp	[2418.00; 2478.00]
Inp	2418.00		NIST
Inp	2437.00		NIST
Inp	2478.00		NIST
Inp	2455.00		NIST
Inp	2437.00		NIST
Inp	2450.00		NIST
Tboil	689.28	K	Relay (1.0) Calculated Property
Tc	917.32	K	Relay (1.0) Calculated Property
Tfus	311.06	K	Relay (1.0) Calculated Property
Vc	0.879	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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